MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01697845

Type: Neutral
Formula: C₁₃H₁₄FN₃O₅

SMILES:

Fc1cc(ccc1)C(=O)NCC(OC(C(=O)NC(=O)N)C)=O

InChI:

InChI=1/C13H14FN3O5/c1-7(11(19)17-13(15)21)22-10(18)6-16-12(20)8-3-2-4-9(14)5-8/h2-5,7H,6H2,1H3,(H,16,20)(H3,15,17,19,21)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7038 kcal/mol

Physical Properties
Molecular Weight: 311.269 g/mol	logS: -3.06846	SlogP: -0.3179	Reactive groups: 1

Topological Properties
Globularity: 0.0338222	Sterimol/B1: 2.11882	Sterimol/B2: 3.86908	Sterimol/B3: 4.78216
Sterimol/B4: 4.83646	Sterimol/L: 18.6872

Surface and Volume Properties
Accessible surface: 548.561	Positive charged surface: 309.558	Negative charged surface: 239.003	Volume: 264.625
Hydrophobic surface: 286.525	Hydrophilic surface: 262.036

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.